prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C54H67N4O6PSSi2 — CID 87588254

IUPACprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(O[Si](CC)(CC)CC)c3cccnc3)c2s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H67N4O6PSSi2/c1-12-34-62-53(61)51(65(41-27-19-16-20-28-41,42-29-21-17-22-30-42)43-31-23-18-24-32-43)58-47(45(50(58)60)39(6)63-67(10,11)54(7,8)9)38(5)48(59)44-36-57-37-56-46(52(57)66-44)49(40-26-25-33-55-35-40)64-68(13-2,14-3)15-4/h12,16-33,35-39,45,47,49H,1,13-15,34H2,2-11H3/t38-,39-,45-,47-,49?/m1/s1
InChIKeyMKDPPVUQXITXBV-FNFNQYQPSA-N
MW987.36 g/mol
LogP10.81
Rot. Bonds20

About prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 87588254) has the molecular formula C54H67N4O6PSSi2 and a molecular weight of 987.36 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID87588254
Molecular FormulaC54H67N4O6PSSi2
Molecular Weight987.36 g/mol
Exact Mass986.41
IUPAC Nameprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(O[Si](CC)(CC)CC)c3cccnc3)c2s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H67N4O6PSSi2/c1-12-34-62-53(61)51(65(41-27-19-16-20-28-41,42-29-21-17-22-30-42)43-31-23-18-24-32-43)58-47(45(50(58)60)39(6)63-67(10,11)54(7,8)9)38(5)48(59)44-36-57-37-56-46(52(57)66-44)49(40-26-25-33-55-35-40)64-68(13-2,14-3)15-4/h12,16-33,35-39,45,47,49H,1,13-15,34H2,2-11H3/t38-,39-,45-,47-,49?/m1/s1
InChIKeyMKDPPVUQXITXBV-FNFNQYQPSA-N
XLogP10.81
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.36
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 87588254) is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(O[Si](CC)(CC)CC)c3cccnc3)c2s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is MKDPPVUQXITXBV-FNFNQYQPSA-N. The full InChI is InChI=1S/C54H67N4O6PSSi2/c1-12-34-62-53(61)51(65(41-27-19-16-20-28-41,42-29-21-17-22-30-42)43-31-23-18-24-32-43)58-47(45(50(58)60)39(6)63-67(10,11)54(7,8)9)38(5)48(59)44-36-57-37-56-46(52(57)66-44)49(40-26-25-33-55-35-40)64-68(13-2,14-3)15-4/h12,16-33,35-39,45,47,49H,1,13-15,34H2,2-11H3/t38-,39-,45-,47-,49?/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 987.36 g/mol, XLogP of 10.81, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 87588254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).